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Showing structure for CDB005479 (2-acetyl-5,6-dimethyl-pyridine)
21702790 -OEChem-12282221023D 22 22 0 0 0 0 0 0 0999 V2000 -3.0816 -0.9547 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 0.9492 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 -0.4486 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 0.7852 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 -0.1803 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 -1.5873 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -1.4593 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 -0.5798 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0383 2.0418 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2935 0.0130 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8816 1.4207 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 -2.5801 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 -2.3481 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 -1.6297 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 -0.1161 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7756 -0.1136 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 2.0992 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 2.9225 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 2.0992 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 1.9541 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5624 1.9562 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9739 1.3592 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21702790 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 5 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 10 0.42 11 0.06 12 0.15 13 0.15 2 -0.62 3 -0.14 4 0.17 5 0.4 6 -0.15 7 -0.15 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 014B288600000001 > <PUBCHEM_MMFF94_ENERGY> 26.468 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12032990 46 18340212886464441214 12932764 1 17458618991340199233 13380535 76 18194396929998843050 14325111 11 18410856589752195809 16945 1 18410573959413477766 193761 8 17906171003370193218 19973954 147 18410294709525310001 20201158 50 18337670815327510135 21040471 1 18266741479212474656 21501502 16 18337955696070692853 23402655 69 18124579909136849213 23463225 33 18263360292195066186 23552423 10 18408323285065716983 2748010 2 18337674242537189716 5084963 1 18273215313292609171 528886 8 18339073783463744139 53812653 166 18340762642103840328 63268167 104 18267026063550303097 > <PUBCHEM_SHAPE_MULTIPOLES> 215.52 4.67 1.87 0.6 1.21 0.45 0 0.42 0 -0.39 0 -0.03 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 444.636 > <PUBCHEM_SHAPE_VOLUME> 124.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005479 (2-acetyl-5,6-dimethyl-pyridine)